On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation

Summary In this paper, details of an implementation of a numerical code for computing the Kohn–Sham equations are presented and discussed. A fully self‐consistent method of solving the quantum many‐body problem within the context of density functional theory using a real‐space method based on finite...

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Veröffentlicht in:	International journal for numerical methods in engineering Jg. 106; H. 11; S. 863 - 888
Hauptverfasser:	Davydov, Denis, Young, Toby D., Steinmann, Paul
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Bognor Regis Blackwell Publishing Ltd 15.06.2016 Wiley Subscription Services, Inc
Schlagworte:	adaptive finite element method Algorithms atomic and molecular physics Carbon Computation Finite element method Hydrogen Kohn-Sham equations Lithium Mathematical analysis Mathematical models
ISSN:	0029-5981, 1097-0207
Online-Zugang:	Volltext
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